| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4855225
Max Phase: Preclinical
Molecular Formula: C15H20O3
Molecular Weight: 248.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc2c(c(CO)c(=O)c1)[C@H](O)C[C@@H]2C
Standard InChI: InChI=1S/C15H20O3/c1-8(2)10-5-11-9(3)4-14(18)15(11)12(7-16)13(17)6-10/h5-6,8-9,14,16,18H,4,7H2,1-3H3/t9-,14+/m0/s1
Standard InChI Key: CARJYFYEXCDIMP-LKFCYVNXSA-N
Associated Targets(non-human)
BV-2 3710 Activities
c-Jun N-terminal kinase 16 Activities
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MAP kinase p38 226 Activities
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Transcription factor p65 175 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 248.32 | Molecular Weight (Monoisotopic): 248.1412 | AlogP: 2.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: 1.26 |
References
| 1. Guo X, Meng Q, Niu S, Liu J, Guo X, Sun Z, Liu D, Gu Y, Huang J, Fan A, Lin W.. (2021) Epigenetic Manipulation to Trigger Production of Guaiane-Type Sesquiterpenes from a Marine-Derived Spiromastix sp. Fungus with Antineuroinflammatory Effects., 84 (7.0): [PMID:34161733] [10.1021/acs.jnatprod.1c00293] |
Source
Source(1):